methanesulfonic acid;3-(2-methylindazol-5-yl)sulfanyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

C18H18N8O3S2 — CID 56650917

IUPACmethanesulfonic acid;3-(2-methylindazol-5-yl)sulfanyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCS(=O)(=O)O.Cn1cc(-c2ccc3nnc(Sc4ccc5nn(C)cc5c4)n3n2)cn1
InChIInChI=1S/C17H14N8S.CH4O3S/c1-23-10-12(8-18-23)15-5-6-16-19-20-17(25(16)22-15)26-13-3-4-14-11(7-13)9-24(2)21-14;1-5(2,3)4/h3-10H,1-2H3;1H3,(H,2,3,4)
InChIKeyDEQIZCOZSGJQRB-UHFFFAOYSA-N
MW458.53 g/mol
LogP2.07
Rot. Bonds3

About methanesulfonic acid;3-(2-methylindazol-5-yl)sulfanyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

methanesulfonic acid;3-(2-methylindazol-5-yl)sulfanyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 56650917) has the molecular formula C18H18N8O3S2 and a molecular weight of 458.53 g/mol. Its IUPAC name is methanesulfonic acid;3-(2-methylindazol-5-yl)sulfanyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Namemethanesulfonic acid;3-(2-methylindazol-5-yl)sulfanyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID56650917
Molecular FormulaC18H18N8O3S2
Molecular Weight458.53 g/mol
Exact Mass458.09
IUPAC Namemethanesulfonic acid;3-(2-methylindazol-5-yl)sulfanyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCS(=O)(=O)O.Cn1cc(-c2ccc3nnc(Sc4ccc5nn(C)cc5c4)n3n2)cn1
InChIInChI=1S/C17H14N8S.CH4O3S/c1-23-10-12(8-18-23)15-5-6-16-19-20-17(25(16)22-15)26-13-3-4-14-11(7-13)9-24(2)21-14;1-5(2,3)4/h3-10H,1-2H3;1H3,(H,2,3,4)
InChIKeyDEQIZCOZSGJQRB-UHFFFAOYSA-N
XLogP2.07
TPSA133.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 71097762
1-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanol
CID 76618478
N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 87432117
4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylic acid
CID 89443322
6-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-2-carboxylic acid
CID 138663784
4-chloro-3-methyl-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
CID 137395703
3-(3-quinolin-6-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline
CID 89271555
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-piperidin-4-ylquinolin-3-amine
CID 89443347
CID 145093146
CID 145093146
N-methyl-3-[4-[[6-(methylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-6-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine;N-methyl-3-[5-(1-methylpyrazol-4-yl)quinolin-6-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine;N-methyl-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinolin-6-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine;N-methyl-3-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinolin-4-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine;6-(1-methylpyrazol-4-yl)-3-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]sulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine;2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol
CID 158812871
N-[6-[(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide
CID 87432241
[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 87432124

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;3-(2-methylindazol-5-yl)sulfanyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of methanesulfonic acid;3-(2-methylindazol-5-yl)sulfanyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 56650917) is methanesulfonic acid;3-(2-methylindazol-5-yl)sulfanyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for methanesulfonic acid;3-(2-methylindazol-5-yl)sulfanyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for methanesulfonic acid;3-(2-methylindazol-5-yl)sulfanyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine is CS(=O)(=O)O.Cn1cc(-c2ccc3nnc(Sc4ccc5nn(C)cc5c4)n3n2)cn1.
What is the InChIKey of methanesulfonic acid;3-(2-methylindazol-5-yl)sulfanyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is DEQIZCOZSGJQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N8S.CH4O3S/c1-23-10-12(8-18-23)15-5-6-16-19-20-17(25(16)22-15)26-13-3-4-14-11(7-13)9-24(2)21-14;1-5(2,3)4/h3-10H,1-2H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;3-(2-methylindazol-5-yl)sulfanyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
methanesulfonic acid;3-(2-methylindazol-5-yl)sulfanyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 458.53 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;3-(2-methylindazol-5-yl)sulfanyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 56650917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).